(2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid

• ChemBase编号: 4162
• 分子式: C9H14O8
• 平均质量: 250.20266
• 单一同位素质量: 250.06886741
• SMILES: C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(=O)O
• Canonical SMILES: O[C@@H]1O[C@@H]2CO[C@](O[C@H]2[C@@H]([C@@H]1O)O)(C)C(=O)O
• InChI: InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1
• InChIKey: QVVFNJUJKXWFAU-BDIBXJNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
• IUPAC传统名: (2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
• 别名: [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]

登记号

• PubChem SID: 160967594; 46506431
• PubChem CID: 4369553

理论计算性质

JChem

• 质子供体: 4
• LogD (pH = 5.5): -4.0497117
• LogD (pH = 7.4): -4.9505863
• Log P: -1.4615086
• 摩尔折射率: 49.451 cm^3
• 极化性: 20.740917 Å^3
• 极化表面积: 125.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 2.860118
• 质子受体: 8

ALOGPS 2.1

• Log P: -2.06
• LOG S: 0.28
• 溶解度: 4.76e+02 g/l

详细说明

DrugBank - DB04597

Drug information: experimental